sodium 2-[(3,4-dihydroxyphenyl)(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzene-1-sulfonate

• ChemBase ID: 136992
• Molecular Formular: C19H13NaO7S
• Molecular Mass: 408.35709
• Monoisotopic Mass: 408.02796804
• SMILES: c1ccc(c(c1)/C(=C/1\C=CC(=O)C(=C1)O)/c1ccc(c(c1)O)O)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: OC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])\c2ccc(c(c2)O)O)/C=CC1=O.[Na+]
• InChI: InChI=1S/C19H14O7S.Na/c20-14-7-5-11(9-16(14)22)19(12-6-8-15(21)17(23)10-12)13-3-1-2-4-18(13)27(24,25)26;/h1-10,20,22-23H,(H,24,25,26);/q;+1/p-1
• InChIKey: FZXSEGGCKNXPSQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[(3,4-dihydroxyphenyl)(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzene-1-sulfonate
• IUPAC Traditional name: sodium 2-[(3,4-dihydroxyphenyl)(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
• Synonyms: Pyrocatechol Violet sodium salt

Database IDs

• CAS Number: 312619-38-8
• PubChem SID: 24869495; 162231258
• PubChem CID: 45052037

CALCULATED PROPERTIES

• Acid pKa: -2.0412698
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.13795026
• LogD (pH = 7.4): 0.11311208
• Log P: 2.5146704
• Molar Refractivity: 109.5113 cm^3
• Polarizability: 37.87129 Å^3
• Polar Surface Area: 134.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 °C (dec.)(lit.)
• Absorption Wavelength: λmax 444 nm

Safety Information

• German water hazard class: 3

Product Information

• Compostion: Dye content, 85%
• Empirical Formula (Hill Notation): C19H13NaO7S